Molecular dynamics simulation of thermal, hydraulic, and mechanical properties of bentonite clay at 298 to 373 K
Bentonite, a fine-grained geologic material rich in smectite clay, is considered for use in the
isolation of high-level radioactive waste (HLRW) because of its low hydraulic permeability …
isolation of high-level radioactive waste (HLRW) because of its low hydraulic permeability …
Temperature dependence on structure and self-diffusion of water: a molecular dynamics simulation study using SPC/E model
SH Lee - Bulletin of the Korean Chemical Society, 2013 - koreascience.kr
In this study, molecular dynamics simulations of SPC/E (extended simple point charge)
model have been carried out in the canonical NVT ensemble over the range of temperatures …
model have been carried out in the canonical NVT ensemble over the range of temperatures …
[PDF][PDF] Thermodynamic Properties of pure and mixtures isopropyl alcohol with water and CO2 by Molecular dynamics simulation
N Sohrevardi - J. Org. Chem, 2020 - iranjoc.qaemshahr.iau.ir
In this study the changes in the values of thermodynamic quantities like enthalpies (∆ H),
entropies (∆ S), heat capacities (∆ Cp), and changes in the Gibbs free energies (∆ G) of pure …
entropies (∆ S), heat capacities (∆ Cp), and changes in the Gibbs free energies (∆ G) of pure …